GitLab

runForClockTime() updates currentStep correctly

Get and scale velocities using numpy during simulated tempering

Improved determination of elements from Gromacs top files

Prevent memory from exploding when particles get too spread out

Fixed errors with Doxygen 1.8.16

Allow multiple matching templates if they assign identical parameters

make std::string pass as references, not values

Fixes _addIons behavior for membrane systems.

Avoid unnecessary force evaluation when computing kinetic energy

Restraint existing atoms during addHydrogens

Create BAOABLangevinIntegrator

Catch exception when cl::Platform::get() fails.

make non-primitave types pre increment instead of post increment

Do not register OpenCL platform if no implementations are available

Added L-BFGS to licenses file

Fixed range error when adding lone pairs from PSF file